ChemSpider 2D Image | 3-[4-(2,6-Dimethylphenyl)-1-piperazinyl]-1H-1,2,4-triazol-5-amine | C14H20N6

3-[4-(2,6-Dimethylphenyl)-1-piperazinyl]-1H-1,2,4-triazol-5-amine

  • Molecular FormulaC14H20N6
  • Average mass272.349 Da
  • Monoisotopic mass272.174957 Da
  • ChemSpider ID1226746

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-1,2,4-Triazol-5-amine, 3-[4-(2,6-dimethylphenyl)-1-piperazinyl]- [ACD/Index Name]
3-[4-(2,6-Dimethylphenyl)-1-piperazinyl]-1H-1,2,4-triazol-5-amin [German] [ACD/IUPAC Name]
3-[4-(2,6-Dimethylphenyl)-1-piperazinyl]-1H-1,2,4-triazol-5-amine [ACD/IUPAC Name]
3-[4-(2,6-Diméthylphényl)-1-pipérazinyl]-1H-1,2,4-triazol-5-amine [French] [ACD/IUPAC Name]
339021-23-7 [RN]
5-[4-(2,6-dimethylphenyl)piperazin-1-yl]-1H-1,2,4-triazol-3-amine
5-[4-(2,6-dimethylphenyl)piperazino]-1H-1,2,4-triazol-3-amine
5-[4-(2,6-dimethylphenyl)piperazino]-1H-1,2,4-triazol-3-ylamine
MFCD00139034 [MDL number]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01399927 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 514.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 264.7±32.9 °C
    Index of Refraction: 1.650
    Molar Refractivity: 79.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.68
    ACD/LogD (pH 5.5): 0.55
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.15
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 16.24
    ACD/KOC (pH 7.4): 241.98
    Polar Surface Area: 74 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 66.3±3.0 dyne/cm
    Molar Volume: 216.5±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-009  (Modified Grain method)
    Subcooled liquid VP: 2.17E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  149.1
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2210.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.316E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -12.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0830
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8031  (months      )
   Biowin4 (Primary Survey Model) :   2.6334  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2390
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1013
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.89E-005 Pa (2.17E-007 mm Hg)
  Log Koa (Koawin est  ): 14.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  227 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.789 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.0081 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.017E+004
      Log Koc:  4.480 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.171 (BCF = 14.82)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.357E+011  hours   (5.655E+009 days)
    Half-Life from Model Lake :  1.48E+012  hours   (6.169E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.66e-007       1.06         1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 2.31e+003 hr

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